Using VASP

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How to give initial velcoity in MD calculation

Last post by alok_shukla1 « Wed Nov 09, 2022 1:54 am
Replies: 6
by alok_shukla1 » Mon Oct 03, 2022 10:59 am

6 Replies

8080 Views

Last post by alok_shukla1
Wed Nov 09, 2022 1:54 am
ML_REG format

Last post by ferenc_karsai « Mon Nov 07, 2022 10:34 am
Replies: 5
by duccoi » Fri Oct 21, 2022 7:21 am

5 Replies

6352 Views

Last post by ferenc_karsai
Mon Nov 07, 2022 10:34 am
LAPACK: Routine ZPOTRF failed! 1 1 1

Last post by jonathan_lahnsteiner2 « Mon Nov 07, 2022 8:58 am
Replies: 3
by maria_dresser » Wed Nov 02, 2022 1:43 pm

3 Replies

8614 Views

Last post by jonathan_lahnsteiner2
Mon Nov 07, 2022 8:58 am
Converse approach for the calculation of magnetic moments

Last post by jonathan_lahnsteiner2 « Thu Nov 03, 2022 11:15 am
Replies: 3
by leonardo » Fri Oct 28, 2022 2:22 pm

3 Replies

4454 Views

Last post by jonathan_lahnsteiner2
Thu Nov 03, 2022 11:15 am
Machine learning only performs two learning steps for Ag bulk

Last post by jonathan_lahnsteiner2 « Wed Nov 02, 2022 11:11 am
Replies: 1
by ritu_tomar » Wed Nov 02, 2022 10:20 am

1 Replies

3421 Views

Last post by jonathan_lahnsteiner2
Wed Nov 02, 2022 11:11 am
Is there any possibility to use py4vasp in windows?

Last post by jonathan_lahnsteiner2 « Wed Nov 02, 2022 8:42 am
Replies: 1
by manoj_wijesingha » Tue Nov 01, 2022 3:56 am

1 Replies

3208 Views

Last post by jonathan_lahnsteiner2
Wed Nov 02, 2022 8:42 am
How can I extract data from the output files of VASP-6.3 (vasprun.xml)?

Last post by jonathan_lahnsteiner2 « Wed Nov 02, 2022 8:38 am
Replies: 1
by manoj_wijesingha » Tue Nov 01, 2022 3:52 am

1 Replies

4982 Views

Last post by jonathan_lahnsteiner2
Wed Nov 02, 2022 8:38 am
Issue with energy differences in charged unit cell

Last post by jonathan_lahnsteiner2 « Wed Nov 02, 2022 8:32 am
Replies: 1
by alexandra_mcisaac » Mon Oct 31, 2022 12:36 am

1 Replies

3402 Views

Last post by jonathan_lahnsteiner2
Wed Nov 02, 2022 8:32 am
constr_cell_relax.F - variable cell constrained relax

Last post by yasuhide_mochizuki1 « Tue Nov 01, 2022 6:55 am
Replies: 2
by fiori » Fri Jan 29, 2016 5:44 pm

2 Replies

7285 Views

Last post by yasuhide_mochizuki1
Tue Nov 01, 2022 6:55 am
HSE06 and B3LYP calculations

Last post by fabien_tran1 « Sat Oct 29, 2022 10:19 am
Replies: 3
by armando_derezende » Fri Oct 28, 2022 6:31 pm

3 Replies

5219 Views

Last post by fabien_tran1
Sat Oct 29, 2022 10:19 am
Visualization of spin dynamincs

Last post by jonathan_lahnsteiner2 « Fri Oct 28, 2022 7:49 am
Replies: 1
by scanmat_centre » Thu Oct 27, 2022 11:55 am

1 Replies

3632 Views

Last post by jonathan_lahnsteiner2
Fri Oct 28, 2022 7:49 am
XAS for ZnO

Last post by martin.schlipf « Fri Oct 28, 2022 7:35 am
Replies: 6
by asiyeh_shokri2 » Thu Oct 06, 2022 7:46 am

6 Replies

8440 Views

Last post by martin.schlipf
Fri Oct 28, 2022 7:35 am
whether to keep PSTRESS tag in INCAR after relaxation

Last post by jonathan_lahnsteiner2 « Fri Oct 28, 2022 6:47 am
Replies: 1
by alpinnovianus » Fri Oct 28, 2022 6:18 am

1 Replies

3567 Views

Last post by jonathan_lahnsteiner2
Fri Oct 28, 2022 6:47 am
How can I calculate the Bandstructure and Bandgap by using HSE06 in pymatgen vasp input sets?

Last post by jonathan_lahnsteiner2 « Fri Oct 28, 2022 5:37 am
Replies: 1
by tanvir008 » Tue Oct 25, 2022 10:43 pm

1 Replies

4822 Views

Last post by jonathan_lahnsteiner2
Fri Oct 28, 2022 5:37 am
ISYM=-1 and using IBZKPT and WAVECAR in spin-orbit coupling calculations to save costs.

Last post by fabien_tran1 « Tue Oct 25, 2022 12:16 pm
Replies: 5
by alpinnovianus » Sun Oct 23, 2022 12:19 am

5 Replies

6951 Views

Last post by fabien_tran1
Tue Oct 25, 2022 12:16 pm
VASP6.3 fails for ncl executable (segmentation fault/error from radial.f90)

Last post by fabien_tran1 « Mon Oct 24, 2022 1:02 pm
Replies: 4
by sophie_weber » Mon Oct 17, 2022 12:17 pm

4 Replies

5348 Views

Last post by fabien_tran1
Mon Oct 24, 2022 1:02 pm
Phonon band structure

Last post by karthik_hj « Sat Oct 22, 2022 9:34 am
Replies: 4
by karthik_hj » Fri Oct 14, 2022 9:37 am

4 Replies

5990 Views

Last post by karthik_hj
Sat Oct 22, 2022 9:34 am
Problem using the newly introduced KPOINTS_ OPT file.

Last post by bikash.patra « Wed Oct 19, 2022 3:37 pm
Replies: 10
by bikash.patra » Tue Oct 11, 2022 6:43 pm

10 Replies

12217 Views

Last post by bikash.patra
Wed Oct 19, 2022 3:37 pm
LDOS

Last post by fabien_tran1 « Wed Oct 19, 2022 2:59 pm
Replies: 1
by sarga_pk » Wed Oct 19, 2022 2:33 pm

1 Replies

2792 Views

Last post by fabien_tran1
Wed Oct 19, 2022 2:59 pm
Should we choose: Free energy TOTEN, energy without entropy or energy(sigma->0)?

Last post by fabien_tran1 « Wed Oct 19, 2022 1:01 pm
Replies: 5
by dyc_2008 » Mon May 14, 2012 10:34 am

5 Replies

11849 Views

Last post by fabien_tran1
Wed Oct 19, 2022 1:01 pm

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